include/edsam.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
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  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
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  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
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  28  *
  29  * And Hey:
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  31  */
  32
  33 #ifndef _edsam_h
  34 #define _edsam_h
  35
  36
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 extern void ed_open(int nfile,t_filenm fnm[],t_edsamyn *edyn);
  42 extern void init_edsam(FILE *log,t_topology *top,
  43            t_mdatoms *md,int start,int homenr,
  44            rvec x[],matrix box,
  45            t_edsamyn *edyn,t_edpar *edi);
  46 extern void read_edi(t_edsamyn *edyn,t_edpar *edi,int nr_mdatoms);
  47 extern int  read_edint(FILE *file);
  48 extern int  read_edint2(FILE *file);
  49 extern real read_edreal(FILE *file);
  50 extern void read_edx(FILE *file,int number,int *anrs,rvec *x);
  51 extern void read_edvecs(FILE *in,int nr,t_edvecs *vecs);
  52 extern void read_edvec(FILE *in,int nr,t_eigvec *tvec);
  53 extern void scan_edvec(FILE *in,int nr,rvec *vec);
  54 extern real fitit(int nr, rvec *x,t_edpar *edi,rvec *transvec,
  55                        matrix rmat);
  56 extern void do_edfit(int natoms,rvec *xp,rvec *x,matrix R);
  57 extern void put_in_origin(int nr,rvec *x,int nmass,int *masnrs,
  58                                real *mass,real tmass);
  59 extern void project(rvec *x,t_edpar *edi,char *mode);
  60 extern void do_project(rvec *x, t_eigvec *vec, t_edpar *edi,char *mode);
  61 extern void projectx(t_edpar *edi,rvec *x,t_eigvec *vec);
  62 extern real do_projectx(t_edpar *edi,rvec *x,rvec *vec);
  63 extern real calc_radius(t_eigvec *vec);
  64 extern void do_edsam(FILE *log,t_topology *top,t_inputrec *ir,int step,
  65                      t_mdatoms *md,int start,int homenr,
  66                      rvec x[],rvec xold[],rvec x_unc[],rvec f[],matrix box,
  67                      t_edsamyn *edyn,t_edpar *edi,bool bHave_force);
  68 extern void rmfit(int ned,rvec *x,rvec *transvec,matrix rotmat);
  69 extern void rotate_vec(int nr,rvec *x,matrix rotmat);
  70 extern void ed_cons(rvec *x,t_edpar *edi,int step);
  71 extern void do_linfix(rvec *x,t_edpar *edi,int step);
  72 extern void do_linacc(rvec *x,t_edpar *edi);
  73 extern void do_radfix(rvec *x,t_edpar *edi,int step);
  74 extern void do_radacc(rvec *x,t_edpar *edi);
  75 extern void do_radcon(rvec *x,t_edpar *edi);
  76 extern void write_edo(t_edpar *edi,int step,real rmsd);
  77 extern void write_proj(FILE *out,t_edpar *edi,char *mode);
  78 extern void do_write_proj(FILE *out,t_eigvec *vec,char *mode);
  79 extern void write_edidx(FILE *out,t_edpar *edi);
  80 #endif  /* _edsam_h */
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